2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile

C16H25N3O2 — CID 66075911

IUPAC2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CC(=O)NC(=O)C2(C)C)C1
InChIInChI=1S/C16H25N3O2/c1-4-5-11-6-7-12(9-17)13(8-11)19-10-14(20)18-15(21)16(19,2)3/h11-13H,4-8,10H2,1-3H3,(H,18,20,21)
InChIKeyXBNPLZHMJJUZBI-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.83
Rot. Bonds3

About 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile

2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 66075911) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
PubChem CID66075911
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CC(=O)NC(=O)C2(C)C)C1
InChIInChI=1S/C16H25N3O2/c1-4-5-11-6-7-12(9-17)13(8-11)19-10-14(20)18-15(21)16(19,2)3/h11-13H,4-8,10H2,1-3H3,(H,18,20,21)
InChIKeyXBNPLZHMJJUZBI-UHFFFAOYSA-N
XLogP1.83
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-Cyano-4-(3-cyclohexylpropanoylamino)piperidin-1-yl]propanamide
CID 22063180
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11931352
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11931353
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11931354
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 11931355
N-(1-cyanocyclohexyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 18083478
N-(1-cyanocyclohexyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083493
N-(1-cyanocyclohexyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 18129603
N-(1-cyanocyclohexyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 18171025
N-(1-cyanocyclohexyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18171107
N-(1-cyanocyclohexyl)-N-methyl-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 18279749
(2R)-2-(4-acetylpiperazin-1-yl)-N-(1-cyanocyclohexyl)propanamide
CID 27135680

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile (CID 66075911) is 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(N2CC(=O)NC(=O)C2(C)C)C1.
What is the InChIKey of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is XBNPLZHMJJUZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-5-11-6-7-12(9-17)13(8-11)19-10-14(20)18-15(21)16(19,2)3/h11-13H,4-8,10H2,1-3H3,(H,18,20,21).
What are the key properties of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 291.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66075911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).